Many-body spectral functions from steady state density functional theory

Abstract

We propose a scheme to extract the many-body spectral function of an interacting many-electron system from an equilibrium density functional theory (DFT) calculation. To this end we devise an ideal STM-like setup and employ the recently proposed steady-state DFT formalism (i-DFT) which allows to calculate the steady current through a nanoscopic region coupled to two biased electrodes. In our setup one of the electrodes serves as a probe ('STM tip'), which is weakly coupled to the system we want to measure. In the ideal STM limit of vanishing coupling to the tip, the system is restored to quasi-equilibrium and the normalized differential conductance yields the exact equilibrium many-body spectral function. Calculating this quantity from i-DFT, we derive an exact relation expressing the interacting spectral function in terms of the Kohn-Sham one. As illustrative examples we apply our scheme to calculate the spectral functions of two non-trivial model systems, namely the single Anderson impurity model and the Constant Interaction Model.

Replaced with revised version published in Nano Letters (2018), 5 pages, 3 figures

References in corpus (4)

• The numerical renormalization group method for quantum impurity systems
• Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies
• Transport through correlated systems with density functional theory
• Kondo physics of the Anderson impurity model by Distributional Exact Diagonalization

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